On the Relative Stability of Cobalt- and Nickel-Based Amidinate Complexes Against beta-Migration

摘要

We present a first-principles study on the relative stability of cobalt- and nickel-based amidinate complexes against beta-migration using density functional theory. Factors that influence the reactivity of these compounds were carefully addressed and the calculated molecular structures are in excellent agreement with the available crystal structural data. Reaction energies as well as activation barriers of beta-migration were evaluated. The predicted relative stability of the selected compounds is consistent with experimental observations. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 756-763, 2009